GENERAL INFO

Title: 000272431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -644.904197321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6209 0.0000 0.0030 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8086 -71.0030 -85.0821 -0.0001 0.0143 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -644.904197324 Eh
Zero-point correction 0.161786 Eh
Thermal correction to Energy 0.171993 Eh
Thermal correction to Enthalpy 0.172937 Eh
Thermal correction to Gibbs Free Energy 0.125157 Eh
Sum of electronic and zero-point Energies -644.742411 Eh
Sum of electronic and thermal Energies -644.732204 Eh
Sum of electronic and thermal Enthalpies -644.731260 Eh
Sum of electronic and thermal Free Energies -644.779040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6209 0.0000 -0.0030 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0217 -71.0030 -85.0821 0.0000 -0.0138 0.0072

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